N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 817679
• 分子式: C18H22ClN3O3S2
• 平均质量: 427.96858
• 单一同位素质量: 427.07911126
• SMILES: c1(C(=O)N2Cc3c(c(CNS(=O)(=O)CCC)c(nc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C18H22ClN3O3S2/c1-3-8-27(24,25)21-10-15-12(2)20-9-13-11-22(6-4-14(13)15)18(23)17-16(19)5-7-26-17/h5,7,9,21H,3-4,6,8,10-11H2,1-2H3
• InChIKey: WTOKXDMOAJJKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[7-(3-chlorothiophene-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• 别名: N-({7-[(3-chloro-2-thienyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7681074
• LogD (pH = 7.4): 1.934467
• Log P: 1.9373971
• 摩尔折射率: 107.8959 cm^3
• 极化性: 41.75685 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.11
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3